6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde

C25H25BrClN7O8S — CID 142151198

About 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde

6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde (PubChem CID 142151198) has the molecular formula C25H25BrClN7O8S and a molecular weight of 698.94 g/mol. Its IUPAC name is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde.

Molecular Properties

• Compound Name: 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde
• PubChem CID: 142151198
• Molecular Formula: C25H25BrClN7O8S
• Molecular Weight: 698.94 g/mol
• Exact Mass: 697.04
• IUPAC Name: 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde
• SMILES: C=O.C=O.COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccccn3)ncnc2OCCOc2ncc(Br)cn2)c1
• InChI: InChI=1S/C23H21BrClN7O6S.2CH2O/c1-35-17-5-6-18(25)19(10-17)38-20-21(32-39(33,34)31-13-16-4-2-3-7-26-16)29-14-30-22(20)36-8-9-37-23-27-11-15(24)12-28-23;2*1-2/h2-7,10-12,14,31H,8-9,13H2,1H3,(H,29,30,32);2*1H2
• InChIKey: XIFQZPLPUUKMHP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 193.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.94
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde?

The IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde (CID 142151198) is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde.

What is the SMILES notation for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde?

The canonical SMILES for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde is C=O.C=O.COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccccn3)ncnc2OCCOc2ncc(Br)cn2)c1.

What is the InChIKey of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde?

The InChIKey is XIFQZPLPUUKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN7O6S.2CH2O/c1-35-17-5-6-18(25)19(10-17)38-20-21(32-39(33,34)31-13-16-4-2-3-7-26-16)29-14-30-22(20)36-8-9-37-23-27-11-15(24)12-28-23;2*1-2/h2-7,10-12,14,31H,8-9,13H2,1H3,(H,29,30,32);2*1H2.

What are the key properties of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde?

6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde has a molecular weight of 698.94 g/mol, XLogP of 3.41, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;formaldehyde is sourced from PubChem (CID 142151198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).